Rep:Mod:sc4011ils

[N(CH₃)₄]⁺

Optimization of [N(CH₃)₄]⁺

A Gaussview image of the optimised [N(CH₃)₄]⁺ molecule.

DOI:10042/25403

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FOPT
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-214.18127261
Gradient (au):	0.00002101
Dipole Moment (D):	16.7855
Point Group:	C1
Calculation Time:	3 minutes, 24.8 seconds

Convergence verification:

Item Value Threshold Converged?
Maximum Force 0.000074 0.000450 YES
RMS Force 0.000017 0.000300 YES
Maximum Displacement 0.000668 0.001800 YES
RMS Displacement 0.000227 0.001200 YES
Predicted change in Energy=-4.876111D-08
Optimization completed.
-- Stationary point found.

 

Frequency Analysis of [N(CH₃)₄]⁺

DOI:10042/25406

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FREQ
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-214.18127261
Gradient (au):	0.00002103
Dipole Moment (D):	16.7855
Point Group:	C1
Calculation Time:	8 minutes, 0.2 seconds

Low frequencies:

Low frequencies --- -13.0579 -0.0003 0.0006 0.0010 6.1350 11.9430
Low frequencies --- 179.8801 278.8600 285.6917

Frequency Analysis table

no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity
1	cell		16		31
2	cell		17		32
3	cell		18		33
4	cell		19		34
5	cell		20		35
6	cell		21		36
7	cell		22		37
8	cell		23		38
9	cell		24		39
10	cell		25		40
11	cell		26		41
12	cell		27		42
13	cell		28		43
14	cell		29		44
15	cell		30		45

Infrared spectrum:

Population Analysis of [N(CH₃)₄]⁺

DOI:10042/25426

Results summary table

Summary	Results
File Type:	.fch
Calculation Type:	SP
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-214.18127261
Gradient (au):	0.00000000
Dipole Moment (D):	16.7859
Point Group:	C1
Calculation Time:	--

Molecular Orbitals of [N(CH₃)₄]⁺

to be filled soon...

NBO Analysis of [N(CH₃)₄]⁺

Charge distribution of [N(CH₃)₄]⁺. Charge limit ranges from -1 to 1 e.

Charge distribution table

Atom	Charge (e)
N	-0.295
C	-0.483
H	+0.269

[P(CH₃)₄]⁺

[P(CH₃)₄]⁺ Optimization

A Gaussview image of the optimised [P(CH₃)₄]⁺ molecule.

DOI:10042/25407

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FOPT
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-500.82700296
Gradient (au):	0.00002565
Dipole Moment (D):	8.8765
Point Group:	C1
Calculation Time:	5 minutes, 33.3 seconds

Convergence verification:

Item Value Threshold Converged?
Maximum Force 0.000148 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000901 0.001800 YES
RMS Displacement 0.000308 0.001200 YES
Predicted change in Energy=-1.807900D-07
Optimization completed.

 -- Stationary 

[P(CH₃)₄]⁺ Frequency Analysis

DOI:10042/25410

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FREQ
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-500.82700296
Gradient (au):	0.00002565
Dipole Moment (D):	8.8765
Point Group:	C1
Calculation Time:	7 minutes, 41.1 seconds

Low frequencies:

Low frequencies --- -16.5874 0.0019 0.0026 0.0033 4.6239 16.1084

Low frequencies --- 153.3248 183.0564 190.9732

Frequency Analysis table

no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity
1	cell		16		31
2	cell		17		32
3	cell		18		33
4	cell		19		34
5	cell		20		35
6	cell		21		36
7	cell		22		37
8	cell		23		38
9	cell		24		39
10	cell		25		40
11	cell		26		41
12	cell		27		42
13	cell		28		43
14	cell		29		44
15	cell		30		45

IR spectrum:

Population Analysis of [P(CH₃)₄]⁺

DOI:10042/25434

Results summary table

Summary	Results
File Type:	.fch
Calculation Type:	SP
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-500.82700296
Gradient (au):	0.00000000
Dipole Moment (D):	8.8767
Point Group:	C1
Calculation Time:	--

Molecular Orbitals of [P(CH₃)₄]⁺

to be included

NBO Analysis of [P(CH₃)₄]⁺

Charge distribution of [P(CH₃)₄]⁺. Charge limit ranges from -1 to 1 e.

Charge distribution table

Atom	Charge (e)
P	+1.667
C	-1.060
H	+0.298

[S(CH₃)₃]⁺

[S(CH₃)₃]⁺ Optimization

A Gaussview image of the optimised [S(CH₃)₃]⁺ molecule.

DOI:10042/25413

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FOPT
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-517.68326034
Gradient (au):	0.00001046
Dipole Moment (D):	2.4417
Point Group:	C1
Calculation Time:	4 minutes, 22.7 seconds

Item Value Threshold Converged?
Maximum Force 0.000096 0.000450 YES
RMS Force 0.000040 0.000300 YES
Maximum Displacement 0.001009 0.001800 YES
RMS Displacement 0.000310 0.001200 YES
Predicted change in Energy=-1.663661D-07
Optimization completed.
-- Stationary point found.

 

[S(CH₃)₃]⁺ Frequency Analysis

DOI:10042/25415

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FREQ
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-517.68327910
Gradient (au):	0.00001040
Dipole Moment (D):	2.4417
Point Group:	C1
Calculation Time:	3 minutes, 47 seconds

Low frequencies:

Low frequencies --- -13.0456 -8.0899 -0.0031 0.0015 0.0045 22.8850
Low frequencies --- 158.4008 194.0307 198.5783

Frequency Analysis table

no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity
1	cell		16		31
2	cell		17		32
3	cell		18		33
4	cell		19		34
5	cell		20		35
6	cell		21		36
7	cell		22		37
8	cell		23		38
9	cell		24		39
10	cell		25		40
11	cell		26		41
12	cell		27		42
13	cell		28		43
14	cell		29		44
15	cell		30		45

Population Analysis of [S(CH₃)₃]⁺

DOI:10042/25435

Results summary table

Summary	Results
File Type:	.fch
Calculation Type:	SP
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-517.68327910
Gradient (au):	0.00000000
Dipole Moment (D):	2.4417
Point Group:	C1
Calculation Time:	--

Molecular Orbitals of [S(CH₃)₃]⁺

to be included

NBO Analysis of [S(CH₃)₃]⁺

Charge distribution of [S(CH₃)₃]⁺. Charge limit ranges from -1 to 1 e.

Charge distribution table

Atom	Charge (e)
S	+0.917
C	-0.846
H (2, 3, 5, 7, 10, 11)	+0.297
H (4, 8, 12)	+0.279

[N(CH₃)₃(CH₂OH]⁺

Optimization of [N(CH₃)₃(CH₂OH]⁺

A Gaussview image of the optimised [N(CH3)3(CH2OH]⁺ molecule.

DOI:10042/25481

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FOPT
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-289.39471340
Gradient (au):	0.00000161
Dipole Moment (D):	8.2384
Point Group:	C1
Calculation Time:	57 minutes, 1.1 seconds

Convergence verification:

Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000182 0.001800 YES
RMS Displacement 0.000048 0.001200 YES
Predicted change in Energy=-1.603319D-09
Optimization completed.
-- Stationary point found.

Frequency Analysis of [N(CH₃)₃(CH₂OH]⁺

LOG File: media:N CH3 3 CH2OH FREQ 631G D P.LOG

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FREQ
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-289.39471340
Gradient (au):	0.00000165
Dipole Moment (D):	8.2385
Point Group:	C1
Calculation Time:	5 minutes, 0.0 seconds

 Low frequencies --- -8.5468 0.0012 0.0013 0.0013 11.8643 15.2318

 Low frequencies --- 132.1322 214.3664 256.0423

Frequency Analysis table

no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity
1	cell		16		31
2	cell		17		32
3	cell		18		33
4	cell		19		34
5	cell		20		35
6	cell		21		36
7	cell		22		37
8	cell		23		38
9	cell		24		39
10	cell		25		40
11	cell		26		41
12	cell		27		42
13	cell		28		43
14	cell		29		44
15	cell		30		45

Population Analysis of [N(CH₃)₃(CH₂OH]⁺

Log file: media:N CH3 3 CH2OH POP2 631G D P.LOG

Results summary table

Summary	Results
File Type:	.fch
Calculation Type:	SP
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-289.39471340
Gradient (au):	0.00000000
Dipole Moment (D):	8.2385
Point Group:	C1
Calculation Time:	18 seconds

Molecular Orbitals of [N(CH₃)₃(CH₂OH]⁺

to be included

NBO Analysis of [N(CH₃)₃(CH₂OH]⁺

Charge distribution of [N(CH₃)₃(CH₂OH]⁺. Charge limit ranges from -1 to 1 e.

NBO charge distribution table

	Nitrogen		Carbon		Hydrogen		Oxygen
	(16)	-0.322	(1)	-0.494	(2)	0.271	(17)	-0.726
			(5)	0.088	(3)	0.272
			(8)	-0.491	(4)	0.252
			(12)	-0.492	(6)	0.249
					(7)	0.237
					(9, 10, 13)	0.266
					(11)	0.282
					(14)	0.269
					(15)	0.274
					(18)	0.521

[N(CH₃)₃(CH₂CN]⁺ Optimization

A Gaussview image of the optimised [N(CH₃)₃(CH₂CN]⁺ molecule.

Log file: media:N(ch3)3(ch2cn) opt 631G d p.log

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FOPT
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-306.39377725
Gradient (au):	0.00000098
Dipole Moment (D):	16.2109
Point Group:	C1
Calculation Time:	3 minutes, 36 seconds

Convergence verification:

 Item Value Threshold Converged?
Maximum Force 0.000001 0.000015 YES
RMS Force 0.000000 0.000010 YES
Maximum Displacement 0.000044 0.000060 YES
RMS Displacement 0.000012 0.000040 YES
Predicted change in Energy=-2.993868D-11
Optimization completed.

-- Stationary point found.

Frequency Analysis of [N(CH₃)₃(CH₂CN]⁺

Log file: media:N(ch3)3(ch2cn) freq 631G d p.log

Results summary table

Summary	Results
File Type:	.LOG
Calculation Type:	FREQ
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-306.39377725
Gradient (au):	0.00000107
Dipole Moment (D):	16.2109
Point Group:	C1
Calculation Time:	3 minutes, 53 seconds

Low frequencies --- -10.1793 -0.0009 -0.0007 -0.0007 15.6034 16.2108
Low frequencies --- 91.3061 154.3329 208.9445

Frequency Analysis table

no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity	no.	Frequency cm-1	Intensity
1	cell		16		31
2	cell		17		32
3	cell		18		33
4	cell		19		34
5	cell		20		35
6	cell		21		36
7	cell		22		37
8	cell		23		38
9	cell		24		39
10	cell		25		40
11	cell		26		41
12	cell		27		42
13	cell		28		43
14	cell		29		44
15	cell		30		45

IR Spectrum:

Population Analysis of [N(CH₃)₃(CH₂CN]⁺

Log file: media:N(ch3)3(ch2cn) pop 631G d p.log

Results summary table

Summary	Results
File Type:	.fch
Calculation Type:	SP
Calculation Method:	RB3LYP
Charge:	1
Basis Set:	6-31G(d,p)
Final Energy (au):	-306.39377725
Gradient (au):	0.00000000
Dipole Moment (D):	16.2109
Point Group:	C1
Calculation Time:	26 seconds

Molecular Orbitals of [N(CH₃)₃(CH₂CN]⁺

to be included

NBO Analysis of [N(CH₃)₃(CH₂CN]⁺

Charge distribution of [N(CH₃)₃(CH₂CN]⁺. Charge limit ranges from -1 to 1 e.

NBO charge distribution table

	Nitrogen		Carbon		Hydrogen
	(16)	-0.289	(1)	-0.489	(2)	0.274
	(18)	-0.186	(5)	-0.485	(3,10)	0.282
			(9)	-0.486	(4)	0.270
			(13)	-0.358	(6)	0.277
			(17)	0.209	(7, 8)	0.271
					(8)	0.266
					(11)	0.269
					(12)	0.274
					(14, 15)	0.309